ChemFOnt: Showing chemical card for Protocatechuic acid 4-O-sulphate (CFc000338096)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:20 UTC

Chemfont ID

CFc000338096

Molecule Identification

Common Name

Protocatechuic acid 4-O-sulphate

Definition

Protocatechuic acid 4-o-sulphate, also known as 3-hsob, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Protocatechuic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Protocatechuate 4-O-sulfate	Generator
Protocatechuate 4-O-sulphate	Generator
Protocatechuic acid 4-O-sulfuric acid	Generator
Protocatechuic acid 4-O-sulphuric acid	Generator
3-Hydroxy-sulfonyloxybenzoic acid	HMDB
3-HSOB	HMDB
3-Hydroxy-4-(sulfooxy)benzoic acid	HMDB
Protocatechuic acid sulfate	HMDB
Protocatechuic acid sulphate	HMDB
3,4-DHBA sulfate	HMDB
3,4-DHBA sulphate	HMDB

Chemical Formula

C₇H₆O₇S

Average Molecular Weight

234.18

Monoisotopic Molecular Weight

233.983423707

IUPAC Name

3-hydroxy-4-(sulfooxy)benzoic acid

Traditional Name

3-hydroxy-4-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

InChI Key

NGQYUDIZIPNWJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Nut

Nuts (FooDB: )

Cocoa and cocoa product

Cocoa and cocoa products (FooDB: )

Coffee and coffee product

Coffee product

Coffee products (FooDB: )

Tea

Tea products (FooDB: )

Fat and oil

Olive oil (FooDB: )

Fruit

Fruits (FooDB: )

Vegetable

Vegetables (FooDB: )

Legumes (FooDB: )

Cereal and cereal product

Cereal product

Whole grain cereal products (FooDB: )

Beverage

Alcoholic beverage

Red wine (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.04 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	1.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.27 m³·mol⁻¹	ChemAxon
Polarizability	19.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240382

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031321

KNApSAcK ID

Not Available

Chemspider ID

169832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Protocatechuic acid 4-O-sulphate (CFc000338096)

MOL for CFc000338096 (Protocatechuic acid 4-O-sulphate)

3D MOL for CFc000338096 (Protocatechuic acid 4-O-sulphate)

3D SDF for CFc000338096 (Protocatechuic acid 4-O-sulphate)

3D-SDF for CFc000338096 (Protocatechuic acid 4-O-sulphate)

PDB for CFc000338096 (Protocatechuic acid 4-O-sulphate)

3D PDB for CFc000338096 (Protocatechuic acid 4-O-sulphate)

SMILES for CFc000338096 (Protocatechuic acid 4-O-sulphate)

INCHI for CFc000338096 (Protocatechuic acid 4-O-sulphate)

Structure for CFc000338096 (Protocatechuic acid 4-O-sulphate)

3D Structure for CFc000338096 (Protocatechuic acid 4-O-sulphate)